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Chemical ID: 4180051
Chemical ID:
4180051
Name [?]:
N-(2-nitro-4-tert-butyl-phenyl)acetamide
SMILES [?]:
CC(=O)Nc1ccc(cc1[N+](=O)[O-])C(C)(C)C
InChi [?]:
InChI=1/C12H16N2O3/c1-8(15)13-10-6-5-9(12(2,3)4)7-11(10)14(16)17/h5-7H,1-4H3,(H,13,15)
InChi Info:
AuxInfo=1/1/N:1,15,16,17,7,6,9,2,8,5,10,14,4,11,3,12,13/E:(2,3,4)(16,17)/CRV:14.5/rA:17nCCONCCCCCCN+OO-CCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;d11;s11;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.62074 |
Area: | 416.647 |
Solvation: | -5.79542 |
Coulombic: | -34.0906 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 236.267 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.51 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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